MgO with Al/Au, first structure from input.data (wrapped into box)

110 atoms

4 atom types

0.0 1.7097166001000002E+01 xlo xhi
0.0 1.7097166001000002E+01 ylo yhi
0.0 5.0000000000999997E+01 zlo zhi

Atoms

1   2  3.8291924061925653E-01 -1.9775793498e-02 -6.4032231288e-02  2.0026111119e+01
2   1 -3.4428156299665341E-01  2.8784590473e+00  2.8904829958e+00  2.0053576907e+01
3   1 -3.5086580292126851E-01  7.2652159693e-02 -1.6211222263e-02  2.4043132172e+01
4   2  3.2433687005490347E-01  2.8780260733e+00  2.8998185635e+00  2.4032640394e+01
5   2  3.3204727049820898E-01 -5.6795412231e-02 -2.2440590601e-02  2.8111288946e+01
6   1 -3.4688163791959031E-01  2.8421666140e+00  2.8834652149e+00  2.8032859289e+01
7   1 -3.0572472683900559E-01  6.5214500558e-02 -3.8745751143e-02  3.2113867333e+01
8   2  3.2528985564654112E-01  2.8332198764e+00  2.7977822229e+00  3.2113907679e+01
9   3  4.0611938023445521E-01  1.9864553928e-02  1.0486013922e-02  3.6088078099e+01
10  1 -2.8630283769104226E-01  2.7981764575e+00  2.8796998036e+00  3.6124511960e+01
11  1 -3.5957655071713124E-01 -8.4521774292e-03 -2.2604637714e-02  4.0153894391e+01
12  2  3.7753609731287419E-01  2.8234702698e+00  2.8619477366e+00  4.0124676317e+01
13  2  3.5591802844379500E-01 -1.3119630546e-02  5.6888413584e+00  2.0013899747e+01
14  1 -4.0169249064342727E-01  2.8848335277e+00  8.5308909417e+00  1.9989943256e+01
15  1 -3.4691547806469936E-01  1.8241298201e-02  5.6837552365e+00  2.4026099826e+01
16  2  3.2914052387976833E-01  2.9361062157e+00  8.4795591997e+00  2.4082757439e+01
17  2  3.2730311340688478E-01  1.6188356579e-02  5.6698041265e+00  2.8051270020e+01
18  1 -3.5093513486162087E-01  2.8977599905e+00  8.5660735578e+00  2.8036115495e+01
19  1 -3.4459782389606863E-01  9.8433937020e-04  5.6927154290e+00  3.2118501962e+01
20  2  3.3395169100324523E-01  2.8073628502e+00  8.5498039808e+00  3.2128399704e+01
21  2  3.2474904180868053E-01 -5.0996334501e-02  5.7492786883e+00  3.6121753734e+01
22  1 -3.0989233562802238E-01  2.9059518581e+00  8.5723518134e+00  3.6118083754e+01
23  1 -3.9852445333057718E-01  5.2199900983e-04  5.6455106974e+00  4.0180597258e+01
24  2  3.9163043876072223E-01  2.8610732470e+00  8.5614353199e+00  4.0139419524e+01
25  2  4.1777879320476413E-01 -3.9339238487e-02  1.1415957378e+01  1.9959977720e+01
26  1 -4.0097762724649699E-01  2.9183726113e+00  1.4291678042e+01  1.9988445497e+01
27  1 -3.4828423145469906E-01 -2.1271587207e-02  1.1421205582e+01  2.4027048544e+01
28  2  3.2454737976948755E-01  2.9026486927e+00  1.4185336528e+01  2.4050086987e+01
29  2  3.2875417706283000E-01 -5.1509735258e-02  1.1382810885e+01  2.8094293015e+01
30  1 -3.4883507746559250E-01  2.9119668371e+00  1.4181088046e+01  2.8044752601e+01
31  1 -3.4040606525743328E-01  1.0413278368e-02  1.1323763827e+01  3.2100372838e+01
32  2  3.3235814987891393E-01  2.7888050607e+00  1.4200832470e+01  3.2081624640e+01
33  2  3.2842388397732730E-01 -5.2366574815e-03  1.1380297134e+01  3.6148026784e+01
34  1 -3.1247489207792084E-01  2.8964801357e+00  1.4225437477e+01  3.6102833042e+01
35  1 -3.9718514714947045E-01 -4.8130810704e-02  1.1455866520e+01  4.0155035313e+01
36  2  3.8725258795124762E-01  2.8743271236e+00  1.4294384262e+01  4.0132651036e+01
37  2  3.7342003398233831E-01  5.7360837333e+00 -1.4033161883e-02  2.0040227467e+01
38  1 -4.0112209845641089E-01  8.5193853072e+00  2.8764031199e+00  1.9994398985e+01
39  1 -3.4610575012682820E-01  5.6375475999e+00 -4.0667772549e-02  2.4029267612e+01
40  2  3.3444687859953010E-01  8.5444746323e+00  2.8328648158e+00  2.4073209126e+01
41  2  3.2977286773217079E-01  5.6374929679e+00  8.9788629595e-03  2.8040190972e+01
42  1 -3.4517785256341482E-01  8.5205746819e+00  2.8135749087e+00  2.8097702553e+01
43  1 -3.4554638801648696E-01  5.7090540565e+00  1.6821528168e-02  3.2068389906e+01
44  2  3.3382590130835504E-01  8.5099907612e+00  2.8387661466e+00  3.2089405586e+01
45  2  3.2671030857881539E-01  5.7491607505e+00  2.6551802873e-02  3.6161801185e+01
46  1 -3.1121445409967080E-01  8.5696933090e+00  2.8243981820e+00  3.6095548904e+01
47  1 -3.9549490315911745E-01  5.6004605747e+00 -3.9012674939e-02  4.0102869653e+01
48  2  3.9618401154005384E-01  8.5839177868e+00  2.8525893410e+00  4.0129186941e+01
49  2  3.6065557836492707E-01  5.6735244868e+00  5.6849201959e+00  1.9979804725e+01
50  1 -4.0283363399652794E-01  8.5832999976e+00  8.5656793232e+00  1.9987182839e+01
51  1 -3.4540454100172940E-01  5.7075209596e+00  5.6897493150e+00  2.4036549652e+01
52  2  3.2682977765946147E-01  8.6020291474e+00  8.5486919149e+00  2.3965788409e+01
53  2  3.2614167936219646E-01  5.7493104546e+00  5.6905967816e+00  2.8035716479e+01
54  1 -3.4704518542992951E-01  8.5305642648e+00  8.5336383576e+00  2.8041326565e+01
55  1 -3.0651620021158088E-01  5.6467260935e+00  5.6755829275e+00  3.2090861072e+01
56  2  3.3142205106456285E-01  8.5337005863e+00  8.5466174493e+00  3.2081751157e+01
57  3  4.0981307620742680E-01  5.6610188849e+00  5.6993559450e+00  3.6064080941e+01
58  1 -2.9091958147245911E-01  8.5010303798e+00  8.5362875267e+00  3.6131963187e+01
59  1 -3.6216384625985165E-01  5.6984002350e+00  5.7462274801e+00  4.0178786901e+01
60  2  3.7810321218398363E-01  8.5592887234e+00  8.5947597306e+00  4.0146193152e+01
61  2  4.1791251306477228E-01  5.6032739042e+00  1.1399683984e+01  1.9913916443e+01
62  1 -4.0228298247337763E-01  8.5029228270e+00  1.4343324046e+01  2.0023014406e+01
63  1 -3.4712093400918431E-01  5.6720512753e+00  1.1358988262e+01  2.4060251956e+01
64  2  3.3249607431034101E-01  8.5254411798e+00  1.4231011829e+01  2.4012346344e+01
65  2  3.2413149036707861E-01  5.7426630600e+00  1.1378874680e+01  2.8023933603e+01
66  1 -3.4992251769580884E-01  8.6362523685e+00  1.4255022857e+01  2.8036097202e+01
67  1 -3.4540108561664140E-01  5.7117658322e+00  1.1454697101e+01  3.2073160784e+01
68  2  3.3480445647613249E-01  8.5246584175e+00  1.4270581047e+01  3.2102696917e+01
69  2  3.2813653471690885E-01  5.7186666391e+00  1.1422359335e+01  3.6101213660e+01
70  1 -3.1044009306062004E-01  8.5627598477e+00  1.4273198941e+01  3.6166519038e+01
71  1 -4.0152383538759395E-01  5.7264381750e+00  1.1398781375e+01  4.0260042284e+01
72  2  3.8461825101443542E-01  8.5102664156e+00  1.4232221424e+01  4.0091178051e+01
73  2  4.0434089461753853E-01  1.1401532344e+01  4.5076087540e-02  2.0029059110e+01
74  1 -4.0269081201368068E-01  1.4239757122e+01  2.8608573080e+00  1.9951038844e+01
75  1 -3.4644736886291427E-01  1.1393443466e+01 -4.2770168300e-04  2.4001081706e+01
76  2  3.3391498829207378E-01  1.4231685554e+01  2.8864018680e+00  2.4021645383e+01
77  2  3.2637464521159698E-01  1.1402686003e+01  3.9371628390e-02  2.8113584925e+01
78  1 -3.4526722283733730E-01  1.4244927525e+01  2.8375641675e+00  2.8036863637e+01
79  1 -3.4317538266324116E-01  1.1395989211e+01  4.7920427509e-03  3.2086785538e+01
80  2  3.3859570914612275E-01  1.4238799238e+01  2.8820363931e+00  3.2090336900e+01
81  2  3.2717406973233076E-01  1.1420507253e+01  1.8697459157e-02  3.6120652572e+01
82  1 -3.1199799110455384E-01  1.4268517750e+01  2.8561106375e+00  3.6168027133e+01
83  1 -3.9787972466062677E-01  1.1414591957e+01 -8.2592458544e-02  4.0173253651e+01
84  2  3.8944129327761023E-01  1.4256298422e+01  2.8717039194e+00  4.0140854601e+01
85  2  4.0293056065045130E-01  1.1393721861e+01  5.7236951244e+00  2.0010035088e+01
86  1 -4.0308428555845843E-01  1.4257639788e+01  8.4981605285e+00  1.9925047364e+01
87  1 -3.4610510814460854E-01  1.1373306754e+01  5.7232945403e+00  2.3983895820e+01
88  2  3.3563369794527187E-01  1.4251016393e+01  8.5961130012e+00  2.4011062539e+01
89  2  3.3577567445494227E-01  1.1392303111e+01  5.6922237034e+00  2.8086502355e+01
90  1 -3.4632024265923089E-01  1.4307995467e+01  8.5052796177e+00  2.8127594522e+01
91  1 -3.4272129620502212E-01  1.1467787838e+01  5.7303018143e+00  3.2140124452e+01
92  2  3.2658585338481128E-01  1.4223684114e+01  8.5394621152e+00  3.2083417385e+01
93  2  3.2446795575973625E-01  1.1398360231e+01  5.6984501048e+00  3.6109137659e+01
94  1 -3.1027087421689914E-01  1.4243599161e+01  8.4926708934e+00  3.6111924268e+01
95  1 -4.0224397193198974E-01  1.1387116342e+01  5.7224672938e+00  4.0150551843e+01
96  2  3.9141809039880648E-01  1.4251826367e+01  8.5541300360e+00  4.0169736719e+01
97  2  4.1163259599154606E-01  1.1397087406e+01  1.1432029951e+01  1.9991521329e+01
98  1 -3.9861261294319328E-01  1.4222100486e+01  1.4237423386e+01  1.9890837446e+01
99  1 -3.4426097778309650E-01  1.1397172085e+01  1.1362254484e+01  2.4106729256e+01
100 2  3.3507591789797203E-01  1.4223050564e+01  1.4272733426e+01  2.4026767277e+01
101 2  3.2599946771409777E-01  1.1412415162e+01  1.1398466358e+01  2.8036581274e+01
102 1 -3.4707768329649691E-01  1.4265352610e+01  1.4216093689e+01  2.8052093903e+01
103 1 -3.0688777105113402E-01  1.1401696599e+01  1.1369599225e+01  3.2083243398e+01
104 2  3.3018690623164043E-01  1.4233083328e+01  1.4215807831e+01  3.2083725032e+01
105 3  4.0123726733194143E-01  1.1446195847e+01  1.1455486685e+01  3.6062830566e+01
106 1 -2.8677889278053709E-01  1.4275939497e+01  1.4231407235e+01  3.6076973257e+01
107 1 -3.5646759316313670E-01  1.1412436308e+01  1.1399368513e+01  4.0122450030e+01
108 2  3.7555739662669552E-01  1.4206953179e+01  1.4201432515e+01  4.0151366429e+01
109 4  3.6996649330713637E-02  2.7674441650e+00  3.2676547854e+00  1.5266538963e+01
110 4 -1.4394128296917899E-01  2.7884963173e+00  3.1844017731e+00  1.0716139442e+01
